Menu

Filtros : "Financiado pela CAPES" "COUTINHO, KALINE RABELO" Removido: "Interunidades em Energia" Limpar

Filtros

Refine with date range

  • 1

1 - 10 (10 records)

  • Artigo de periodico

    A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution (2021)

    Cardenuto, Marcelo Hidalgo ; Cezar, Henrique ; Mikkelsen, Kurt V.; Sauer, Stephan P.A.; Coutinho, Kaline Rabelo ; Canuto, Sylvio Roberto Accioly

    Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Unidade: IF

    Subjects: MECÂNICA QUÂNTICA, FÍSICA MOLECULAR, ESPECTROSCOPIA DE ABSORÇÃO ATÔMICA, FÍSICO-QUÍMICA, RADIAÇÃO ELETROMAGNÉTICA, SOLVENTE, TERMOQUÍMICA

    Versão PublicadaAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      CARDENUTO, Marcelo Hidalgo et al. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 251, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2021.119434. Acesso em: 08 nov. 2025.

    • APA

      Cardenuto, M. H., Cezar, H., Mikkelsen, K. V., Sauer, S. P. A., Coutinho, K. R., & Canuto, S. R. A. (2021). A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. doi:10.1016/j.saa.2021.119434

    • NLM

      Cardenuto MH, Cezar H, Mikkelsen KV, Sauer SPA, Coutinho KR, Canuto SRA. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021 ; 251[citado 2025 nov. 08 ] Available from: https://doi.org/10.1016/j.saa.2021.119434

    • Vancouver

      Cardenuto MH, Cezar H, Mikkelsen KV, Sauer SPA, Coutinho KR, Canuto SRA. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021 ; 251[citado 2025 nov. 08 ] Available from: https://doi.org/10.1016/j.saa.2021.119434

  • Artigo de periodico

    Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities (2020)

    Cezar, Henrique Musseli ; Canuto, Sylvio Roberto Accioly ; Coutinho, Kaline Rabelo

    Source: Journal of Molecular Liquids. Unidade: IF

    Assunto: MECÂNICA QUÂNTICA

    PrivadoAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      CEZAR, Henrique Musseli e CANUTO, Sylvio Roberto Accioly e COUTINHO, Kaline Rabelo. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities. Journal of Molecular Liquids, v. 307, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molliq.2020.112924. Acesso em: 08 nov. 2025.

    • APA

      Cezar, H. M., Canuto, S. R. A., & Coutinho, K. R. (2020). Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities. Journal of Molecular Liquids, 307. doi:10.1016/j.molliq.2020.112924

    • NLM

      Cezar HM, Canuto SRA, Coutinho KR. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities [Internet]. Journal of Molecular Liquids. 2020 ; 307[citado 2025 nov. 08 ] Available from: https://doi.org/10.1016/j.molliq.2020.112924

    • Vancouver

      Cezar HM, Canuto SRA, Coutinho KR. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities [Internet]. Journal of Molecular Liquids. 2020 ; 307[citado 2025 nov. 08 ] Available from: https://doi.org/10.1016/j.molliq.2020.112924

  • Artigo de periodico

    Solvent effects on the π∗ shape resonances of uracil (2020)

    Cornetta, L. M. ; Coutinhho, K. ; Varella, M. T. do N.

    Source: The Journal of Chemical Physics. Unidade: IF

    Subjects: FÍSICO-QUÍMICA, SOLVENTE, MODELAGEM MOLECULAR, ESPECTROSCOPIA ATÔMICA, COLISÕES DE ÍONS PESADOS RELATIVÍSTICOS, ESPALHAMENTO, RADIAÇÃO IONIZANTE, ELÉTRONS, FLUÍDOS COMPLEXOS

    Versão PublicadaAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      CORNETTA, L. M. e COUTINHHO, K. e VARELLA, M. T. do N. Solvent effects on the π∗ shape resonances of uracil. The Journal of Chemical Physics, v. 152, 2020Tradução . . Disponível em: https://doi.org/10.1063/1.5139459. Acesso em: 08 nov. 2025.

    • APA

      Cornetta, L. M., Coutinhho, K., & Varella, M. T. do N. (2020). Solvent effects on the π∗ shape resonances of uracil. The Journal of Chemical Physics, 152. doi:10.1063/1.5139459

    • NLM

      Cornetta LM, Coutinhho K, Varella MT do N. Solvent effects on the π∗ shape resonances of uracil [Internet]. The Journal of Chemical Physics. 2020 ; 152[citado 2025 nov. 08 ] Available from: https://doi.org/10.1063/1.5139459

    • Vancouver

      Cornetta LM, Coutinhho K, Varella MT do N. Solvent effects on the π∗ shape resonances of uracil [Internet]. The Journal of Chemical Physics. 2020 ; 152[citado 2025 nov. 08 ] Available from: https://doi.org/10.1063/1.5139459

  • Artigo de periodico

    Quantum mechanics meets scaling theory near the critical point (2020)

    Bistafa, Carlos; Ramos, Tárcius N. ; Coutinho, Kaline Rabelo ; Canuto, Sylvio Roberto Accioly

    Source: Theoretical Chemistry Accounts. Unidade: IF

    Assunto: MECÂNICA QUÂNTICA

    Versão PublicadaAcesso à fonteAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      BISTAFA, Carlos et al. Quantum mechanics meets scaling theory near the critical point. Theoretical Chemistry Accounts, v. 139, 2020Tradução . . Disponível em: https://doi.org/10.1007/s00214-020-02596-x. Acesso em: 08 nov. 2025.

    • APA

      Bistafa, C., Ramos, T. N., Coutinho, K. R., & Canuto, S. R. A. (2020). Quantum mechanics meets scaling theory near the critical point. Theoretical Chemistry Accounts, 139. doi:10.1007/s00214-020-02596-x

    • NLM

      Bistafa C, Ramos TN, Coutinho KR, Canuto SRA. Quantum mechanics meets scaling theory near the critical point [Internet]. Theoretical Chemistry Accounts. 2020 ; 139[citado 2025 nov. 08 ] Available from: https://doi.org/10.1007/s00214-020-02596-x

    • Vancouver

      Bistafa C, Ramos TN, Coutinho KR, Canuto SRA. Quantum mechanics meets scaling theory near the critical point [Internet]. Theoretical Chemistry Accounts. 2020 ; 139[citado 2025 nov. 08 ] Available from: https://doi.org/10.1007/s00214-020-02596-x

  • Artigo de periodico

    Binding and flip as initial steps for BP-100 antimicrobial actions (2019)

    Park, Peter ; Franco, Leandro R; Chaimovich Guralnik, Hernan ; Coutinho, Kaline Rabelo ; Cuccovia, Iolanda Midea ; Lima, Filipe S

    Source: Scientific Reports. Unidades: IF, IQ

    Subjects: PEPTÍDEOS, BIOQUÍMICA

    Versão PublicadaAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      PARK, Peter et al. Binding and flip as initial steps for BP-100 antimicrobial actions. Scientific Reports, v. 9, p. 1-14 art. 8622, 2019Tradução . . Disponível em: https://doi.org/10.1038/s41598-019-45075-5. Acesso em: 08 nov. 2025.

    • APA

      Park, P., Franco, L. R., Chaimovich Guralnik, H., Coutinho, K. R., Cuccovia, I. M., & Lima, F. S. (2019). Binding and flip as initial steps for BP-100 antimicrobial actions. Scientific Reports, 9, 1-14 art. 8622. doi:10.1038/s41598-019-45075-5

    • NLM

      Park P, Franco LR, Chaimovich Guralnik H, Coutinho KR, Cuccovia IM, Lima FS. Binding and flip as initial steps for BP-100 antimicrobial actions [Internet]. Scientific Reports. 2019 ; 9 1-14 art. 8622.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1038/s41598-019-45075-5

    • Vancouver

      Park P, Franco LR, Chaimovich Guralnik H, Coutinho KR, Cuccovia IM, Lima FS. Binding and flip as initial steps for BP-100 antimicrobial actions [Internet]. Scientific Reports. 2019 ; 9 1-14 art. 8622.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1038/s41598-019-45075-5

  • Artigo de periodico

    X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment (2019)

    Silva, José Luís; Unger, Isaak ; Matias, Tiago Araújo ; Franco, Leandro Rezende; Damas, Giane ; Costa, Luciano Tavares da ; Toledo, Kalil Cristhian Figueiredo ; Rocha, Tulio C. R; Brito, Arnaldo Naves de ; Saak, Clara Magdalena; Coutinho, Kaline Rabelo ; Araki, Koiti ; Björneholm, Olle; Brena, Barbara; Araujo, C. Moyses

    Source: Journal of Physical Chemistry Letters. Unidades: IF, IQ

    Subjects: RAIOS X, ESPECTROSCOPIA FOTOELETRÔNICA, RUTÊNIO

    PrivadoAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      SILVA, José Luís et al. X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment. Journal of Physical Chemistry Letters, v. 10, p. 7636-7643 : + Supplementary materials ( S1-S12), 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jpclett.9b02756. Acesso em: 08 nov. 2025.

    • APA

      Silva, J. L., Unger, I., Matias, T. A., Franco, L. R., Damas, G., Costa, L. T. da, et al. (2019). X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment. Journal of Physical Chemistry Letters, 10, 7636-7643 : + Supplementary materials ( S1-S12). doi:10.1021/acs.jpclett.9b02756

    • NLM

      Silva JL, Unger I, Matias TA, Franco LR, Damas G, Costa LT da, Toledo KCF, Rocha TCR, Brito AN de, Saak CM, Coutinho KR, Araki K, Björneholm O, Brena B, Araujo CM. X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment [Internet]. Journal of Physical Chemistry Letters. 2019 ; 10 7636-7643 : + Supplementary materials ( S1-S12).[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jpclett.9b02756

    • Vancouver

      Silva JL, Unger I, Matias TA, Franco LR, Damas G, Costa LT da, Toledo KCF, Rocha TCR, Brito AN de, Saak CM, Coutinho KR, Araki K, Björneholm O, Brena B, Araujo CM. X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment [Internet]. Journal of Physical Chemistry Letters. 2019 ; 10 7636-7643 : + Supplementary materials ( S1-S12).[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jpclett.9b02756

  • Artigo de periodico

    Computational prediction of 1 H and 13 C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation (2019)

    Lacerda Jr., Evanildo G. ; Kamounah, Fadhil S.; Coutinho, Kaline Rabelo ; Sauer, Stephan P. A.; Hansen, Poul Erik; Hammerich, Ole

    Source: ChemPhysChem. Unidade: IF

    Subjects: SOLVENTE, MECÂNICA QUÂNTICA, QUÍMICA TEÓRICA

    Versão PublicadaAcesso à fonteAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      LACERDA JR., Evanildo G. et al. Computational prediction of 1 H and 13 C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation. ChemPhysChem, v. 20, n. 1, p. 78-91, 2019Tradução . . Disponível em: https://doi-org.ez67.periodicos.capes.gov.br/10.1002/cphc.201801066. Acesso em: 08 nov. 2025.

    • APA

      Lacerda Jr., E. G., Kamounah, F. S., Coutinho, K. R., Sauer, S. P. A., Hansen, P. E., & Hammerich, O. (2019). Computational prediction of 1 H and 13 C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation. ChemPhysChem, 20( 1), 78-91. doi:10.1002/cphc.201801066

    • NLM

      Lacerda Jr. EG, Kamounah FS, Coutinho KR, Sauer SPA, Hansen PE, Hammerich O. Computational prediction of 1 H and 13 C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation [Internet]. ChemPhysChem. 2019 ; 20( 1): 78-91.[citado 2025 nov. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1002/cphc.201801066

    • Vancouver

      Lacerda Jr. EG, Kamounah FS, Coutinho KR, Sauer SPA, Hansen PE, Hammerich O. Computational prediction of 1 H and 13 C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation [Internet]. ChemPhysChem. 2019 ; 20( 1): 78-91.[citado 2025 nov. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1002/cphc.201801066

  • Artigo de periodico

    Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods (2019)

    Cezar, Henrique Musseli; Coutinho, Kaline Rabelo ; Canuto, Sylvio Roberto Accioly

    Source: International Journal of Quantum Chemistry. Unidade: IF

    Subjects: NANOTECNOLOGIA, MODELAGEM MOLECULAR

    PrivadoAcesso à fonteAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      CEZAR, Henrique Musseli e COUTINHO, Kaline Rabelo e CANUTO, Sylvio Roberto Accioly. Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods. International Journal of Quantum Chemistry, v. 119, n. 1, 2019Tradução . . Disponível em: https://doi-org.ez67.periodicos.capes.gov.br/10.1002/qua.25688. Acesso em: 08 nov. 2025.

    • APA

      Cezar, H. M., Coutinho, K. R., & Canuto, S. R. A. (2019). Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods. International Journal of Quantum Chemistry, 119( 1). doi:10.1002/qua.25688

    • NLM

      Cezar HM, Coutinho KR, Canuto SRA. Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods [Internet]. International Journal of Quantum Chemistry. 2019 ; 119( 1):[citado 2025 nov. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1002/qua.25688

    • Vancouver

      Cezar HM, Coutinho KR, Canuto SRA. Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods [Internet]. International Journal of Quantum Chemistry. 2019 ; 119( 1):[citado 2025 nov. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1002/qua.25688

  • Artigo de periodico

    SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces (2019)

    Santos, Denys E. S.; Pontes, Frederico J. S.; Lins, Roberto D. ; Coutinho, Kaline Rabelo ; Soares, Thereza A.

    Source: Journal of Chemical Information and Modeling. Unidade: IF

    Subjects: FLUÍDOS COMPLEXOS, ENDOCITOSE, MEMBRANAS (BIOLOGIA), BIOTECNOLOGIA

    PrivadoAcesso à fonteAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      SANTOS, Denys E. S. et al. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling, 2019Tradução . . Disponível em: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jcim.9b00569. Acesso em: 08 nov. 2025.

    • APA

      Santos, D. E. S., Pontes, F. J. S., Lins, R. D., Coutinho, K. R., & Soares, T. A. (2019). SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.9b00569

    • NLM

      Santos DES, Pontes FJS, Lins RD, Coutinho KR, Soares TA. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces [Internet]. Journal of Chemical Information and Modeling. 2019 ;[citado 2025 nov. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jcim.9b00569

    • Vancouver

      Santos DES, Pontes FJS, Lins RD, Coutinho KR, Soares TA. SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces [Internet]. Journal of Chemical Information and Modeling. 2019 ;[citado 2025 nov. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jcim.9b00569

  • Artigo de periodico

    On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method (2019)

    Colherinhas, Guilherme ; Oliveira, Leonardo Bruno Assis ; Castro, Marcos A.; Fonseca, Tertius L.; Coutinho, Kaline Rabelo ; Canuto, Sylvio Roberto Accioly

    Source: Journal of Molecular Liquids. Unidade: IF

    Subjects: FÍSICO-QUÍMICA, SOLVENTE, MODELAGEM MOLECULAR, FLUÍDOS COMPLEXOS, MAGNETOHIDRODINÂMICA

    PrivadoAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      COLHERINHAS, Guilherme et al. On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method. Journal of Molecular Liquids, v. 294, n. 15, 2019Tradução . . Disponível em: https://doi.org/10.1016/j.molliq.2019.111611. Acesso em: 08 nov. 2025.

    • APA

      Colherinhas, G., Oliveira, L. B. A., Castro, M. A., Fonseca, T. L., Coutinho, K. R., & Canuto, S. R. A. (2019). On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method. Journal of Molecular Liquids, 294( 15). doi:10.1016/j.molliq.2019.111611

    • NLM

      Colherinhas G, Oliveira LBA, Castro MA, Fonseca TL, Coutinho KR, Canuto SRA. On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method [Internet]. Journal of Molecular Liquids. 2019 ;294( 15):[citado 2025 nov. 08 ] Available from: https://doi.org/10.1016/j.molliq.2019.111611

    • Vancouver

      Colherinhas G, Oliveira LBA, Castro MA, Fonseca TL, Coutinho KR, Canuto SRA. On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method [Internet]. Journal of Molecular Liquids. 2019 ;294( 15):[citado 2025 nov. 08 ] Available from: https://doi.org/10.1016/j.molliq.2019.111611
  • 1

1 - 10 (10 records)

Digital Library of Intellectual Production of Universidade de São Paulo     2012 - 2025